N-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C27H36F2N6O4S — CID 71052952

IUPACN-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCC[C@@H](NC(=O)N1CCC(n2c3c([nH]c2=O)NCC=C3)CC1)C(=O)N(CCc1cccc(F)c1F)CCS(C)=O
InChIInChI=1S/C27H36F2N6O4S/c1-3-21(25(36)33(16-17-40(2)39)13-9-18-6-4-7-20(28)23(18)29)31-26(37)34-14-10-19(11-15-34)35-22-8-5-12-30-24(22)32-27(35)38/h4-8,19,21,30H,3,9-17H2,1-2H3,(H,31,37)(H,32,38)/t21-,40?/m1/s1
InChIKeyNJXHTQYCJSZXRI-UKOKLZMDSA-N
MW578.69 g/mol
LogP2.47
Rot. Bonds10

About N-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 71052952) has the molecular formula C27H36F2N6O4S and a molecular weight of 578.69 g/mol. Its IUPAC name is N-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID71052952
Molecular FormulaC27H36F2N6O4S
Molecular Weight578.69 g/mol
Exact Mass578.25
IUPAC NameN-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCC[C@@H](NC(=O)N1CCC(n2c3c([nH]c2=O)NCC=C3)CC1)C(=O)N(CCc1cccc(F)c1F)CCS(C)=O
InChIInChI=1S/C27H36F2N6O4S/c1-3-21(25(36)33(16-17-40(2)39)13-9-18-6-4-7-20(28)23(18)29)31-26(37)34-14-10-19(11-15-34)35-22-8-5-12-30-24(22)32-27(35)38/h4-8,19,21,30H,3,9-17H2,1-2H3,(H,31,37)(H,32,38)/t21-,40?/m1/s1
InChIKeyNJXHTQYCJSZXRI-UKOKLZMDSA-N
XLogP2.47
TPSA119.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.69
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 71052952) is N-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is CC[C@@H](NC(=O)N1CCC(n2c3c([nH]c2=O)NCC=C3)CC1)C(=O)N(CCc1cccc(F)c1F)CCS(C)=O.
What is the InChIKey of N-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is NJXHTQYCJSZXRI-UKOKLZMDSA-N. The full InChI is InChI=1S/C27H36F2N6O4S/c1-3-21(25(36)33(16-17-40(2)39)13-9-18-6-4-7-20(28)23(18)29)31-26(37)34-14-10-19(11-15-34)35-22-8-5-12-30-24(22)32-27(35)38/h4-8,19,21,30H,3,9-17H2,1-2H3,(H,31,37)(H,32,38)/t21-,40?/m1/s1.
What are the key properties of N-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
N-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 578.69 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[2-(2,3-difluorophenyl)ethyl-(2-methylsulfinylethyl)amino]-1-oxobutan-2-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 71052952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).